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QMCPACK Update July 2019 (#12097)

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* Add QMCPACK v. 3.8.0

* Remove QE variant conflict for serial QMCPACK installations.

* Add support for QE 6.4.1 converter.

* FindLibxml2QMC patch function only needed prior to QMCPACK 3.8.0
This commit is contained in:
Nichols A. Romero 2019-07-24 12:28:35 -05:00 committed by Adam J. Stewart
parent 42c3782f7e
commit 63813fa9c0
1 changed files with 9 additions and 16 deletions
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25
var/spack/repos/builtin/packages/qmcpack/package.py
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@ -22,6 +22,7 @@ class Qmcpack(CMakePackage, CudaPackage):
# can occasionally change.
# NOTE: 12/19/2017 QMCPACK 3.0.0 does not build properly with Spack.
version('develop')
version('3.8.0', tag='v3.8.0')
version('3.7.0', tag='v3.7.0')
version('3.6.0', tag='v3.6.0')
version('3.5.0', tag='v3.5.0')
@ -64,13 +65,6 @@ class Qmcpack(CMakePackage, CudaPackage):
msg='Parallel collective I/O requires MPI-enabled QMCPACK. ' \
'Please add "~phdf5" to the Spack install line for serial QMCPACK.'
)
conflicts(
'+qe',
when='~mpi',
msg='QMCPACK QE variant requires MPI due to limitation in QE build ' \
'system. Please add "~qe" to the Spack install line for serial ' \
'QMCPACK.'
)
conflicts(
'+soa',
when='+cuda',
@ -141,17 +135,15 @@ class Qmcpack(CMakePackage, CudaPackage):
depends_on('py-matplotlib', when='+gui', type='run')
# B-spline basis calculation require a patched version of
# Quantum Espresso 6.4 (see QMCPACK manual)
# Building explicitly without ELPA due to issues in Quantum Espresso
# Spack package
patch_url = 'https://raw.githubusercontent.com/QMCPACK/qmcpack/develop/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.4.diff'
patch_checksum = 'ef08f5089951be902f0854a4dbddaa7b01f08924cdb27decfade6bef0e2b8994'
depends_on('quantum-espresso@6.4~elpa+mpi hdf5=parallel',
patches=patch(patch_url, sha256=patch_checksum, when='+qe'),
# Quantum Espresso 6.4.1 (see QMCPACK manual)
patch_url = 'https://raw.githubusercontent.com/QMCPACK/qmcpack/develop/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.4.1.diff'
patch_checksum = '57cb1b06ee2653a87c3acc0dd4f09032fcf6ce6b8cbb9677ae9ceeb6a78f85e2'
depends_on('quantum-espresso@6.4.1+mpi hdf5=parallel',
patches=patch(patch_url, sha256=patch_checksum),
when='+qe+mpi', type='run')
depends_on('quantum-espresso@6.4~elpa~scalapack~mpi hdf5=serial',
patches=patch(patch_url, sha256=patch_checksum, when='+qe'),
depends_on('quantum-espresso@6.4.1~scalapack~mpi hdf5=serial',
patches=patch(patch_url, sha256=patch_checksum),
when='+qe~mpi', type='run')
# Backport several patches from recent versions of QMCPACK
@ -172,6 +164,7 @@ class Qmcpack(CMakePackage, CudaPackage):
flag_handler = CMakePackage.build_system_flags
@when('@:3.7.0')
def patch(self):
# FindLibxml2QMC.cmake doesn't check the environment by default
# for libxml2, so we fix that.